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CHEMDIV-ZINC06808559

 MMsINC code: MMs01036093
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NCCCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C27H30N4O/c1-19-24(16-17-25(32)28-18-10-13-22-11-6-4-7-12-22)20(2)29-27-26(19)21(3)30-31(27)23-14-8-5-9-15-23/h4-9,11-12,14-15H,10,13,16-18H2,1-3H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -6.58575  SlogP: 5.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594287  Sterimol/B1: 2.99065  Sterimol/B2: 3.64724  Sterimol/B3: 5.15933
  Sterimol/B4: 7.7958  Sterimol/L: 22.663 
 
 Surface and Volume Properties
  Accessible surface: 781.867  Positive charged surface: 478.211  Negative charged surface: 297.599  Volume: 439.375
  Hydrophobic surface: 721.741  Hydrophilic surface: 60.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.